3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 1 0 0 0 0 0999 V2000
-0.7867 -0.5863 1.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4615 1.1244 -1.0747 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9660 2.7867 0.5339 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8436 -0.9599 -0.8447 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2792 -2.6701 -1.3458 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1133 1.5496 0.7874 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3634 0.2778 1.5153 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9298 2.1059 -0.1777 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3698 1.0300 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4291 -0.4789 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7041 -0.1705 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9030 -0.0243 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1983 1.5860 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9501 -1.6688 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8596 -0.8589 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8480 -0.7676 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3671 0.9015 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 -0.3128 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9075 -2.4004 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.9524 -0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6717 3.6774 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1225 -2.1884 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3881 2.3079 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7692 0.5501 2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4233 2.8457 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9613 2.5333 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6046 -2.0371 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0502 -1.7878 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1944 -0.4119 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0294 1.3215 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2970 -3.3222 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4643 4.1511 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0083 4.4625 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1350 3.1420 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4713 -2.2139 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0695 -2.5662 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2665 -2.0375 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3607 -2.9456 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 8 1 0 0 0 0
3 21 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
5 20 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 26 1 0 0 0 0
14 19 2 0 0 0 0
14 27 1 0 0 0 0
15 18 2 0 0 0 0
15 28 1 0 0 0 0
16 20 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S,6aS,11aR)-6,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
4.2 InChl
InChI=1S/C17H16O5/c1-19-10-4-6-11-14(8-10)21-16-12-5-3-9(18)7-13(12)22-17(20-2)15(11)16/h3-8,15-18H,1-2H3/t15-,16-,17-/m0/s1
4.3 InChlKey
VDHFFCPQILOKFG-ULQDDVLXSA-N
4.4 Canonical SMILES
COC1C2C(C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)OC
4.5 lsomeric SMILES
CO[C@@H]1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)OC
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
